Materials Data on Ba2Ge(TeSe)2 by Materials Project

Abstract

Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Ba–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to two Te2- and two equivalent Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. Both Ge–Se bond lengths are 2.39 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.